(2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 38400
• Molecular Formular: C18H28N4O6S
• Molecular Mass: 428.50312
• Monoisotopic Mass: 428.17295564
• SMILES: N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m1/s1
• InChIKey: WBIIPXYJAMICNU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Boc-Nω-tosyl-D-arginine; Boc-D-Arg(Tos)-OH; Boc-D-Arg(Tos)-OH; Nα-Boc-Nω-对甲苯磺酰基-D-精氨酸

Database IDs

• CAS Number: 61315-61-5
• MDL Number: MFCD00038260
• Beilstein Number: 4726241
• PubChem SID: 24849169; 161001707
• PubChem CID: 12889151

CALCULATED PROPERTIES

• Acid pKa: 3.3989496
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.295977
• LogD (pH = 7.4): -1.0074842
• Log P: 0.41540962
• Molar Refractivity: 117.0311 cm^3
• Polarizability: 42.03841 Å^3
• Polar Surface Area: 157.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C18H28N4O6S